methyl 2-[4-ethyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanoate

C25H22F3N3O5S — CID 57223179

IUPACmethyl 2-[4-ethyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanoate
SMILESCCc1ccc(OC(C)C(=O)OC)c(-c2nsc3ccc(-n4c(=O)cc(C(F)(F)F)n(C)c4=O)cc23)c1
InChIInChI=1S/C25H22F3N3O5S/c1-5-14-6-8-18(36-13(2)23(33)35-4)16(10-14)22-17-11-15(7-9-19(17)37-29-22)31-21(32)12-20(25(26,27)28)30(3)24(31)34/h6-13H,5H2,1-4H3
InChIKeyQWEHFBQWJGPJJT-UHFFFAOYSA-N
MW533.53 g/mol
LogP4.33
Rot. Bonds6

About methyl 2-[4-ethyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanoate

methyl 2-[4-ethyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanoate (PubChem CID 57223179) has the molecular formula C25H22F3N3O5S and a molecular weight of 533.53 g/mol. Its IUPAC name is methyl 2-[4-ethyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-ethyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanoate
PubChem CID57223179
Molecular FormulaC25H22F3N3O5S
Molecular Weight533.53 g/mol
Exact Mass533.12
IUPAC Namemethyl 2-[4-ethyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanoate
SMILESCCc1ccc(OC(C)C(=O)OC)c(-c2nsc3ccc(-n4c(=O)cc(C(F)(F)F)n(C)c4=O)cc23)c1
InChIInChI=1S/C25H22F3N3O5S/c1-5-14-6-8-18(36-13(2)23(33)35-4)16(10-14)22-17-11-15(7-9-19(17)37-29-22)31-21(32)12-20(25(26,27)28)30(3)24(31)34/h6-13H,5H2,1-4H3
InChIKeyQWEHFBQWJGPJJT-UHFFFAOYSA-N
XLogP4.33
TPSA92.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.53
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-ethyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanoate?
The IUPAC name of methyl 2-[4-ethyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanoate (CID 57223179) is methyl 2-[4-ethyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanoate.
What is the SMILES notation for methyl 2-[4-ethyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanoate?
The canonical SMILES for methyl 2-[4-ethyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanoate is CCc1ccc(OC(C)C(=O)OC)c(-c2nsc3ccc(-n4c(=O)cc(C(F)(F)F)n(C)c4=O)cc23)c1.
What is the InChIKey of methyl 2-[4-ethyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanoate?
The InChIKey is QWEHFBQWJGPJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O5S/c1-5-14-6-8-18(36-13(2)23(33)35-4)16(10-14)22-17-11-15(7-9-19(17)37-29-22)31-21(32)12-20(25(26,27)28)30(3)24(31)34/h6-13H,5H2,1-4H3.
What are the key properties of methyl 2-[4-ethyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanoate?
methyl 2-[4-ethyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanoate has a molecular weight of 533.53 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-ethyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanoate is sourced from PubChem (CID 57223179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).